3131-84-8 (Glutaryl-CoA,Coenzyme A, S-(hydrogen pentanedioate))

CAS号:
3131-84-8
中文名称:
Glutaryl-CoA
英文名称:
Coenzyme A, S-(hydrogen pentanedioate)
分子式:
C26H42N7O19P3S
分子量:
881.633468151093

Glutaryl-CoA(3131-84-8)名称与标识符

名称

英文别名:
Coenzyme A, S-(hydrogenpentanedioate);5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethy;Coenzyme A, S-glutarate (6CI,7CI);Coenzyme A,S-(hydrogen glutarate) (8CI);Glutaryl-CoA;Glutarylcoenzyme A; Glutaryl-CoA ; Glutaryl coenzyme A; Coenzyme A, S-glutarate (6CI,7CI);Coenzyme A, S-(hydrogen glutarate) (8CI);Coenzyme A, S-(hydrogen pentanedioate);UB84B82P7Y;Coenzyme A, glutaryl-;C00527;GRA;J-000893;LMFA07050324;Glutaryl coenzyme A lithium salt;4-carboxybutanoyl-coenzyme A;4-carboxybutanoyl-CoA;C26H42N7O19P3S;CHEBI:15524;Coenzyme A, S-(hydrogen glutarate);3131-84-8;glutaryl-coenzyme A;5-(2-(3-(((2R)-4-((((2R,3S,4S,5R)-5-(6-AMINOPURIN-9-YL)-4-OXIDANYL-3-PHOSPHONOOXY-OXOLAN-2-YL)METHOXY-OXIDANYL-PHOSPHORYL)OXY-OXIDANYL-PHOSPHORYL)OXY-3,3-DIMETHYL-2-OXIDANYL-BUTANOYL)AMINO)PROPANOYLAMINO)ETHYLSULFANYL)-5-OXIDANYLIDENE-PENTANOIC ACID;Q3066713;5-((2-(3-((2R)-4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl)thio)-5-oxopentanoic acid;3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate};UNII-UB84B82P7Y;C26-H42-N7-O19-P3-S;Glutaryl coenzyme A;(3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide (non-preferred name);

标识符

InChIKey:
SYKWLIJQEHRDNH-CKRMAKSASA-N
Inchi:
1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21+,25-/m1/s1
SMILES:
S(C(CCCC(=O)O)=O)CCNC(CCNC([C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)OP(=O)(O)O)O)=O)=O

Glutaryl-CoA(3131-84-8)物化性质

计算特性

  • 精确分子量 : 881.14690430g/mol
  • 氢键供体数量 : 10
  • 氢键受体数量 : 24
  • 可旋转化学键数量 : 24
  • 同位素质量 : 881.14690430g/mol
  • 重原子数量 : 56
  • 复杂度 : 1530
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : -5.8
  • 拓扑分子极性表面积 : 426Ų

Glutaryl-CoA(3131-84-8)推荐厂家 更多厂家(1)

公司名称手机号/电话联系人QQ微信询单
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175-58870519
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Glutaryl-CoA(3131-84-8)合成路线

合成路线:1 步
反应条件:
参考文献:
Identification of an α-Oxoamine Synthase and a One-Pot Two-Step Enzymatic Synthesis of α-Amino Ketones
By Zhou, Ting et al, Organic Letters, 2021, 23(1), 37-41
合成路线:1 步
反应条件:
参考文献:
Identification of 3-sulfinopropionyl coenzyme A (CoA) desulfinases within the acyl-CoA dehydrogenase superfamily
By Schuermann, Marc et al, Journal of Bacteriology, 2014, 882-893, 13 pp.
合成路线:1 步
反应条件:
参考文献:
Substrate Specificity of 2-Hydroxyglutaryl-CoA Dehydratase from Clostridium symbiosum: Toward a Bio-Based Production of Adipic Acid
By Parthasarathy, Anutthaman et al, Biochemistry, 2011, 50(17), 3540-3550
合成路线:1 步
反应条件:
参考文献:
Alternate Substrates of Human Glutaryl-CoA Dehydrogenase: Structure and Reactivity of Substrates, and Identification of a Novel 2-Enoyl-CoA Product
By Rao, K. Sudhindra et al, Biochemistry, 2002, 41(4), 1274-1284

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